CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17284_s0_p0 (6279)

Formula C₅H₁₂NO₇P

MW 229.13

InChIKey SKCBPEVYGOQGJN-XMBMESGPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.85

logP -1.7986

PSA 152.28

MR 42.2231

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -368.17371

PM7_Total_Energy_ev -3208.10756

PM7_Electronic_Energy_ev -17418.1468

PM7_Dipole_Debye 2.83749

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.25

PM7_LUMO_Energy_ev -0.343

PM7_COSMO_Area_square_ang 211.19

PM7_COSMO_Volue_cubic_ang 227.36

PM7_Electron_Affinity_ev 0.343

PM7_Ionization_Energy_ev 10.25

PM7_Energy_Gap_ev 9.907

PM7_Global_Hardness_ev 4.9535

PM7_Global_Softness_ev 0.2018774603815484

PM7_Chemical_Potential_ev -5.2965

PM7_Electronigativity_ev 5.2965

PM7_Back_Donation_Energy_ev -1.238375

PM7_Electrophilicity_ev 2.8316253406682144

OPENEYE_Name [(2~{R},3~{S},4~{R},5~{R})-5-amino-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate

SMILES C1(C(C(OC1COP(=O)(O)O)N)O)O

Canonical_SMILES N[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(O)O

InChI 1/C5H12NO7P/c6-5-4(8)3(7)2(13-5)1-12-14(9,10)11/h2-5,7-8H,1,6H2,(H2,9,10,11)/f/h9-10H

InChI_3D 1S/C5H12NO7P/c6-5-4(8)3(7)2(13-5)1-12-14(9,10)11/h2-5,7-8H,1,6H2,(H2,9,10,11)/t2-,3-,4-,5-/m1/s1

AuxInfo 1/1/N:5,3,1,2,4,6,9,10,7,11,12,13,8,14/E:(9,10,11)/F:5,3,1,2,4,6,9,10,11,12,7,13,8,14/E:(9,10)/rA:26cCCCCCNOOOOOOOPHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;;s3s4;s1;s2;;;s5;d7s11s12s13;s1;s2;s3;s4;s5;s5;s6;s6;s9;s10;s11;s12;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.1837,2.4661,0;1.8142,1.8173,0;-2.6874,5.062,0;.5008,1.5426,0;.1814,-1.7406,0;2.7127,-.3666,0;-1.3208,4.698,0;-3.0514,3.6955,0;-1.6849,3.3314,0;-2.1861,4.1967,0;-.4893,-.1031,0;.9488,-.4972,0;-.7634,.7487,0;1.7697,.7476,0;-1.6163,2.2155,0;-.751,2.7167,0;1.5647,2.2506,0;2.3142,1.8168,0;-.2234,-2.0341,0;2.8664,-.8424,0;-1.3215,5.198,0;-3.0507,3.1955,0;

Duplicates ChEBI17284_s0_p0;ChEBI37737_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17284_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17284_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17284_s0_p0.sdf

Formula	C₅H₁₂NO₇P
MW	229.13
InChIKey	SKCBPEVYGOQGJN-XMBMESGPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.85
logP	-1.7986
PSA	152.28
MR	42.2231
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-368.17371
PM7_Total_Energy_ev	-3208.10756
PM7_Electronic_Energy_ev	-17418.1468
PM7_Dipole_Debye	2.83749
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.25
PM7_LUMO_Energy_ev	-0.343
PM7_COSMO_Area_square_ang	211.19
PM7_COSMO_Volue_cubic_ang	227.36
PM7_Electron_Affinity_ev	0.343
PM7_Ionization_Energy_ev	10.25
PM7_Energy_Gap_ev	9.907
PM7_Global_Hardness_ev	4.9535
PM7_Global_Softness_ev	0.2018774603815484
PM7_Chemical_Potential_ev	-5.2965
PM7_Electronigativity_ev	5.2965
PM7_Back_Donation_Energy_ev	-1.238375
PM7_Electrophilicity_ev	2.8316253406682144
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R})-5-amino-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
SMILES	C1(C(C(OC1COP(=O)(O)O)N)O)O
Canonical_SMILES	N[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(O)O
InChI	1/C5H12NO7P/c6-5-4(8)3(7)2(13-5)1-12-14(9,10)11/h2-5,7-8H,1,6H2,(H2,9,10,11)/f/h9-10H
InChI_3D	1S/C5H12NO7P/c6-5-4(8)3(7)2(13-5)1-12-14(9,10)11/h2-5,7-8H,1,6H2,(H2,9,10,11)/t2-,3-,4-,5-/m1/s1
AuxInfo	1/1/N:5,3,1,2,4,6,9,10,7,11,12,13,8,14/E:(9,10,11)/F:5,3,1,2,4,6,9,10,11,12,7,13,8,14/E:(9,10)/rA:26cCCCCCNOOOOOOOPHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;;s3s4;s1;s2;;;s5;d7s11s12s13;s1;s2;s3;s4;s5;s5;s6;s6;s9;s10;s11;s12;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.1837,2.4661,0;1.8142,1.8173,0;-2.6874,5.062,0;.5008,1.5426,0;.1814,-1.7406,0;2.7127,-.3666,0;-1.3208,4.698,0;-3.0514,3.6955,0;-1.6849,3.3314,0;-2.1861,4.1967,0;-.4893,-.1031,0;.9488,-.4972,0;-.7634,.7487,0;1.7697,.7476,0;-1.6163,2.2155,0;-.751,2.7167,0;1.5647,2.2506,0;2.3142,1.8168,0;-.2234,-2.0341,0;2.8664,-.8424,0;-1.3215,5.198,0;-3.0507,3.1955,0;
Duplicates	ChEBI17284_s0_p0;ChEBI37737_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17284_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17284_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17284_s0_p0.sdf